CID 2916787

N-(1-((anilinocarbothioyl)amino)-2,2,2-trichloroethyl)-4-fluorobenzamide

Structural Information

Molecular Formula
C16H13Cl3FN3OS
SMILES
C1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C16H13Cl3FN3OS/c17-16(18,19)14(22-13(24)10-6-8-11(20)9-7-10)23-15(25)21-12-4-2-1-3-5-12/h1-9,14H,(H,22,24)(H2,21,23,25)
InChIKey
NAEUXSYGQFUKMP-UHFFFAOYSA-N
Compound name
4-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.98288 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.99016 186.6
[M+Na]+ 441.97210 192.0
[M-H]- 417.97560 190.2
[M+NH4]+ 437.01670 197.8
[M+K]+ 457.94604 184.4
[M+H-H2O]+ 401.98014 180.9
[M+HCOO]- 463.98108 188.8
[M+CH3COO]- 477.99673 223.0
[M+Na-2H]- 439.95755 187.1
[M]+ 418.98233 187.8
[M]- 418.98343 187.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.